GENERAL INFO

Title: 000225624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11NO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -858.512658001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8782 -0.7472 0.1847 1.1678

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9728 -114.6232 -119.6944 1.9050 0.5256 -9.7882

JOB |

Energies

Energy Value Units
SCF Done: -858.512658062 Eh
Zero-point correction 0.231280 Eh
Thermal correction to Energy 0.246244 Eh
Thermal correction to Enthalpy 0.247188 Eh
Thermal correction to Gibbs Free Energy 0.188470 Eh
Sum of electronic and zero-point Energies -858.281378 Eh
Sum of electronic and thermal Energies -858.266414 Eh
Sum of electronic and thermal Enthalpies -858.265470 Eh
Sum of electronic and thermal Free Energies -858.324188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8770 -0.7475 0.1890 1.1678

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0414 -114.7444 -119.5777 1.9255 0.5436 -9.8147

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